4-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase编号: 377836
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2CCNC2)cc1)NCCn1cncc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCn1cncc1)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16(20-14-5-6-17-11-14)13-1-3-15(4-2-13)25(23,24)19-8-10-21-9-7-18-12-21/h1-4,7,9,12,14,17,19H,5-6,8,10-11H2,(H,20,22)/t14-/m0/s1
• InChIKey: FPTLIDNDDWQEKP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• 别名: 4-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-[(3S)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.77713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3940897
• LogD (pH = 7.4): -3.4433508
• Log P: -1.3927578
• 摩尔折射率: 94.3192 cm^3
• 极化性: 36.74085 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6